10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

C36H28I2NO2P — CID 163338284

About 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine

10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (PubChem CID 163338284) has the molecular formula C36H28I2NO2P and a molecular weight of 791.41 g/mol. Its IUPAC name is 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

Molecular Properties

• Compound Name: 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• PubChem CID: 163338284
• Molecular Formula: C36H28I2NO2P
• Molecular Weight: 791.41 g/mol
• Exact Mass: 790.99
• IUPAC Name: 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
• SMILES: CC(c1ccccc1)N(C(C)c1ccccc1)p1oc2c(I)cc3ccccc3c2c2c(o1)c(I)cc1ccccc12
• InChI: InChI=1S/C36H28I2NO2P/c1-23(25-13-5-3-6-14-25)39(24(2)26-15-7-4-8-16-26)42-40-35-31(37)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(38)36(34)41-42/h3-24H,1-2H3
• InChIKey: HCGMZWIDTMZYFT-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.41
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The IUPAC name of 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine (CID 163338284) is 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine.

What is the SMILES notation for 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The canonical SMILES for 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is CC(c1ccccc1)N(C(C)c1ccccc1)p1oc2c(I)cc3ccccc3c2c2c(o1)c(I)cc1ccccc12.

What is the InChIKey of 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

The InChIKey is HCGMZWIDTMZYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28I2NO2P/c1-23(25-13-5-3-6-14-25)39(24(2)26-15-7-4-8-16-26)42-40-35-31(37)21-27-17-9-11-19-29(27)33(35)34-30-20-12-10-18-28(30)22-32(38)36(34)41-42/h3-24H,1-2H3.

What are the key properties of 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine?

10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine has a molecular weight of 791.41 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,16-diiodo-N,N-bis(1-phenylethyl)-12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine is sourced from PubChem (CID 163338284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).